Cl2Zn1
MatHub2d-463-Cl2Zn1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.84 |
| Free energy (eV) | -7.170 |
| Free energy / atom (eV) | -2.390 |
| a, b, c (Å): | 3.480 | 3.480 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.430 | 3.430 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl2Zn1
Cl2Zn1
| Property | Value |
|---|---|
| Band gap | 3.79 eV |
| E-fermi | -5.658 eV |
| VBM | -5.960 eV |
| CBM | -2.171 eV |
| Free energy (eV) | -7.176 |
| Free energy / atom (eV) | -2.392 |
Cl2Zn1
| Property | Value |
|---|---|
| Band gap | 3.84 eV |
| E-fermi | -5.713 eV |
| Vacuum level | 1.628 eV |
| VBM | -6.001 eV |
| CBM | -2.165 eV |
| Work function | 7.341 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 64.597 | 22.100 | 0.000 |
| yy | 22.100 | 64.597 | 0.000 |
| xy | 0.000 | 0.000 | 21.249 |
| Phonon mode at Γ point (THz) |
|---|
| -3.051 |
| -3.051 |
| -0.013 |
| -0.013 |
| -0.003 |
| 4.047 |
| 4.047 |
| 8.589 |
| 9.001 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1085 |